The functionally controllable molecules that are activated upon irradiation, have received a significant attention as nano-scale delivery tools in biomedical applications. Among these, photolabile caged therapeutic molecules are chemically blocked species which can be liberated in their active form by exposure to ultraviolet (UV) radiation. By precise tuning of UV source, the use of these photosensitive probes becomes a unique tool to treat a selected biological target spatially and temporally. This technique has been successfully employed in a variety of biological studies; however, it is mostly limited to in vitro applications. The restriction is mainly due to the destructive effects of UV light which has shallow tissue penetration with strong absorption. Quite the contrary, near-infrared (NIR) radiation is known to have deep tissue penetration with minimum absorption. This outstanding property of NIR, with the aid of strong NIR absorbers, can be utilized to trigger a mechanism in cells for therapeutic and diagnostic (theragnostic) purposes. Among other metal nanoparticles that have been extensively studied for such purposes, gold nanoparticles, such as hollow gold nanostructures (HGNs), emerge as ideal tools for these applications since they possess optical tunability, easy functionalization, inertness, non-toxic behavior, accumulation in tissues, and intense absorption of NIR light. During the NIR absorption process, the absorbed energy by HGNs will be transferred into thermal energy that consequently heats the surroundings. This NIR mediated heating process can be employed for thermal cleavage of chemical bonds within the molecules, so called “thermolabile caged compounds”. This project proposes a novel design and synthesis of NIR driven thermolabile caged molecules as a nano-scale delivery tool, and their self-assembly on HGNs for targeted therapy and optical imaging applications.